4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide

C18H26FN3O6S2 — CID 47015287

IUPAC4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide
SMILESCN(CCS(=O)(=O)N1CCN(C(=O)C2CCCO2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H26FN3O6S2/c1-20(30(26,27)16-6-4-15(19)5-7-16)12-14-29(24,25)22-10-8-21(9-11-22)18(23)17-3-2-13-28-17/h4-7,17H,2-3,8-14H2,1H3
InChIKeyFKXARMIJTKXYPB-UHFFFAOYSA-N
MW463.55 g/mol
LogP0.10
Rot. Bonds7

About 4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide

4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide (PubChem CID 47015287) has the molecular formula C18H26FN3O6S2 and a molecular weight of 463.55 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide
PubChem CID47015287
Molecular FormulaC18H26FN3O6S2
Molecular Weight463.55 g/mol
Exact Mass463.12
IUPAC Name4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide
SMILESCN(CCS(=O)(=O)N1CCN(C(=O)C2CCCO2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H26FN3O6S2/c1-20(30(26,27)16-6-4-15(19)5-7-16)12-14-29(24,25)22-10-8-21(9-11-22)18(23)17-3-2-13-28-17/h4-7,17H,2-3,8-14H2,1H3
InChIKeyFKXARMIJTKXYPB-UHFFFAOYSA-N
XLogP0.10
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-4-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8933051
1-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonyl]pyrrolidine-3-carboxylic acid
CID 122068604
[(2S)-oxolan-2-yl]-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26776175
N-cyclohexyl-N-methyl-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55406002
[4-(4-fluorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 3513759
2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797537
[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 51983158
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808065
4-fluoro-N-[2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55371330
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9370296
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 55330043
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide (CID 47015287) is 4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide is CN(CCS(=O)(=O)N1CCN(C(=O)C2CCCO2)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide?
The InChIKey is FKXARMIJTKXYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O6S2/c1-20(30(26,27)16-6-4-15(19)5-7-16)12-14-29(24,25)22-10-8-21(9-11-22)18(23)17-3-2-13-28-17/h4-7,17H,2-3,8-14H2,1H3.
What are the key properties of 4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide?
4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide has a molecular weight of 463.55 g/mol, XLogP of 0.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide is sourced from PubChem (CID 47015287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).